Use of distance-based topological indices for the estimation of 13C NMR shifts : A case of benzene derivatives
Mona Jaiswal, Padmakar V. Khadikar · Zenodo (CERN European Organization for Nuclear Research) · 2005
Research Division, Laxmi Fumigation & Pest Control (P), 3, Khatipura, Indore-452 007, India E-mail : [email protected], [email protected] Fax: 91-731-2701170 Manuscript received 22 September 2003. revised 22 September 2004. accepted 18 October 2004 A pool of distance-based topological indices has been used for the estimation of 13C NMR shifts in benzene derivatives. The regression analysis of the data has shown that Wiener (W)., Szeged (Sz)-, PI (Padmakar-lvan) and first-order molecular connectivity (1χ)- indices gave more or less similar results, 1χ gave slightly better results. The use of other indices were less significant.